1-{1H,7H,8H,9H-pyrano[2,3-g]indazol-1-yl}propan-2-amine

• ChemBase ID: 125666
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c12CCCOc1ccc1cnn(c21)CC(C)N
• Canonical SMILES: CC(Cn1ncc2c1c1CCCOc1cc2)N
• InChI: InChI=1S/C13H17N3O/c1-9(14)8-16-13-10(7-15-16)4-5-12-11(13)3-2-6-17-12/h4-5,7,9H,2-3,6,8,14H2,1H3
• InChIKey: FJRIVFVALIEIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,7H,8H,9H-pyrano[2,3-g]indazol-1-yl}propan-2-amine
• IUPAC Traditional name: 1-{7H,8H,9H-pyrano[2,3-g]indazol-1-yl}propan-2-amine
• Synonyms: AL-38022A

Database IDs

• CAS Number: 478132-11-5
• PubChem SID: 162220016
• PubChem CID: 22496603
• Chemspider ID: 26286943
• Wikipedia Title: AL-38022A

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6472398
• LogD (pH = 7.4): -0.99974173
• Log P: 1.3663609
• Molar Refractivity: 78.0315 cm^3
• Polarizability: 27.016596 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-107 °C (222.8-224.6°F)